Enhancing optical absorption in visible light of ZnO co-doped with europium and promethium by first-principles study through modified Becke and Johnson potential scheme

By using first-principles calculations we studied the electronic, optical and magnetic properties of ZnO co-doped with Eu and Pm. In this calculation, we used Wien2k code based on full potential linearized augmented plane waves (FP-LAPW) method with the modified Becke-Johnson (mBJ) approximation. This correction gives good band gap compared to experimental band gap. The introduction of Eu and Pm codoping leads to an increase in the band gap. Electrons can transit easily from the valence band to the conduction band, which results in an enhancement of visible light absorption in a wider absorption range. Absorption spectra reach a high value in visible and infrared light regions. With the significance of the obtained results, the studied compounds may potentially find spintronic and optoelectronic applications.     

Theoretical kinetic study of the reaction between dimethyl disulfide and OH radicals

The potential energy profile of the reaction between dimethyl disulfide and OH^? radicals is explored by utilizing ab initio and hybrid meta density functional theory methods. Having the energies and structural data of the stationary points, statistical rate theories, such as transition state theory and variable reaction coordinate-transition state theory, are employed to compute the overall rate constants, and discuss the mechanism and product channels. On the basis of the calculations, the overall rate coefficient is predicted to be 2.49?×?10^?10?cm³?molecule^?1?s^?1 at 298?K. It is found that in the most favorable pathway, the reaction proceeds via formation of the relatively unstable intermediate CH₃S^?(OH)SCH₃ decomposing rapidly to yield CH₃S^?+CH₃SOH.     

Bond characteristics,vibrational spectrum and optimized microwave dielectric properties of chemically substituted NdNbO4

Coordination chemistry, bond state and vibrational spectrum of co-substituted microwave dielectric NdNb_1-x(Zr_0.5W_0.5)_xO₄ ceramics (x = 0.01∼0.05) were investigated. Raman spectra and XRD refinement showed a solid solution was formed. The compressed and elongated chemical bonds are responsible for the variations of crystal parameters and cell volume. Calculated chemical bond parameters indicated bond covalency, lattice energy and Nb-site bond energy act on the fluctuations of the permittivity, quality factor and temperature coefficient, respectively. Meanwhile, the infrared vibrational spectrum is fitted to quantify the contributions of observed IR mode to the intrinsic loss. Compact ceramic possesses excellent properties: ε_r ∼ 19.2, Q × f ∼ 55282 GHz and τ_f ∼ -11.36 ppm/°C with x = 0.04, at 1250°C.     

基于克里金理论的辐射剂量场插值重构与可视化研究

使用基于克里金理论的插值计算方法对均匀网格与随机排列等不同分布类型的辐射剂量场进行了数据重构与可视化研究,并将重构结果与常用的反距离加权插值法进行了对比,分析了不同插值方法对辐射剂量场重构精度与可视化显示效果的影响。结果表明:对于多数情况,克里金插值法在辐射剂量场重构的精度与可视化显示的效果上均明显优于反距离加权插值法,算例中克里金插值法的结果与原始数据之间的偏差在10%以内,而反距离加权插值法的结果与原始数据之间的偏差基本在15%以上;但在辐射剂量场梯度变化较大且已知数据极少的区域,克里金插值法的计算结果偏差会增大,此时可使用反距离加权插值作为其补充,综合使用。本文的研究工作,验证了克里金插值法在辐射剂量场重构与可视化方面的应用潜力,可为推动辐射剂量场可视化仿真技术的发展提供技术支持。     

Formation energies of CdSe wurtzoid and diamondoid clusters formed from Cd and Se atomic clusters

Cadmium Selenide thermodynamic formation energies at the molecular and nanoscale range are investigated using density functional theory. The investigation is performed using wurtzoid and diamondoid clusters that represent the wurtzite and zincblende structures at the molecular and nanoscale size range for a cluster number of atoms n ≤ 26. Cd and Se atomic clusters are optimized and used to provide component atomic cluster energies. Although both Cd and Se clusters at the nanoscale have different phases than bulk, the results show that Gibbs free energy, enthalpy, and entropy of formation of CdSe are close to their experimental bulk energies of formation within errors of experimental measurements. CdSe wurtzoids generally have higher absolute (more negative) Gibbs free energy of formation than CdSe diamondoids indicating more stable wurtzoid molecules which is also the case at bulk. The absolute Gibbs free energy of wurtzoids is also higher than experimental value (more negative) because of surface effects at the nanoscale. Enthalpy of formation indicates an exothermic reaction of Cd and Se clusters as is the case at bulk. The entropy of formation of all clusters is size-sensitive and converges towards bulk experimental measurements. Both wurtzoids and diamondoids members contain Cd₁₃Se₁₃ cluster which is the most investigated magic CdSe cluster.     

高温深井通风降温技术的适用条件研究

随着矿山开采深度的不断增加，“三高一扰动”恶劣开采环境问题日益突出，给矿井通风降温工作带来极大困难。对于深井矿山，仅采用通风降温难以满足深部开采的需要，系统研究高温深井矿山通风降温技术的适用性问题，对矿山深部开采具有重要的理论意义和工程适用价值。首先从热力学角度，揭示风流在通风线路中的热交换规律；其次利用差分法原理计算深井筒风流温度，并依此推导出巷道和回采工作面风流温度变化趋势；然后结合采场安全生产允许温度进行反推，最终获取通风降温条件下的可采极限深度计算公式，并选取广西铜坑矿锌多金属矿体作为工程应用试验区进行论证分析。结果表明：基于风流的热交换模型可以推导出风流在井筒、巷道及工作面的温度计算公式，该公式与低温梯度、风流流经路径长度有关；假定工作面温度达到安全开采允许最高温度，可反推出该条件下矿山可采极限深度和巷道通风极限长度（仅采用通风降温措施时）；基于铜坑矿区锌多金属矿的实际条件，代入相关数据，验证计算所得极限开采深度符合实际，即所推导公式是可行的。     

基于博弈分析的流域水资源配置

针对传统规划方法难以体现水资源配置过程中多种复杂因素的问题,基于博弈理论建立宏观调控和市场经济相结合的水资源配置动态博弈模型,求解其子博弈精炼纳什均衡下各博弈参与人的策略,并运用改进量子遗传算法求解该博弈模型。对A河流域水资源配置结果表明,在保证流域公共生态用水2.0×10~8 m~3的基础上,各用水子区自发约束自身的取水量,达到均衡时,社会总收益为11.27亿元,相比自由取水模型,社会总收益增加了0.95亿元,增幅为9.2%。     

Chest X-ray enhancement to interpret pneumonia malformation based on fuzzy soft set and Dempster–Shafer theory of evidence

Image enhancement algorithms are commonly used to increase the contrast and visual quality of low-dose x-ray images. This paper proposes an automated enhancement method using soft fuzzy sets with a new decision-making scheme based on Dempster-Shafer theory of evidence for the visual interpretation of pneumonia malformation in low-dose x-ray images, called as XEFSDS. The XEFSDS model first generates an original source x-ray image into a complementary image, then each original and complement image is applied to the characterized image object and background areas of fuzzy space. The S-function is utilized to define fuzzy soft sets for the classification of gray level ambiguity in both images, and hence a decision criterion via Dempster-Shafer approach and fuzzy interval has been adapted to discriminate uncertainties on the pixel intensity and the spatial information. Modified membership grade operations have been performed on each object/background area, and Werner’s AND/OR operator (an aggregation operator) has been utilized to build a new membership function from two modified membership functions. Finally, an enhanced image is obtained from the new membership function via defuzzification. Experiments on different pneumonia X-ray images demonstrate that the XEFSDS scheme produces better results than the existing methods. To show the advantages of the XEFSDS scheme, we have executed a segmentation based examination on enhanced image for the detection of pneumonia malformation as well as abnormal lobe (lobar pneumonia) or bronchopneumonia.     

Loadbearing capacity of infill masonry walls considering the deformation‐based membrane effect

According to currently valid codes, it is not possible to determine the loadbearing capacity of unreinforced infill walls considering the deformation‐based membrane effect by incorporating the exact support conditions. One reason for this is the lack of a validated calculation procedure, which in addition to the equilibrium conditions also realistically represents the compatibility conditions of these systems. In the present paper, therefore, a new non‐linear analytical calculation procedure is presented. The main focus of the analysis of walls subject to area loading is the incorporation of the support conditions and thus the consideration of the deformation‐based membrane compressive force. Through generalised formulation and a standardised notation of the determination equations, different material behaviours and various support conditions can be taken into account with few parameters. On the action side, both lighter loading like wind loads and heavier loading like explosion loads can be considered. Through the implementation of the partial factor concept, it is possible to comply with the requirements of European codes and thus ensure the applicability of the analysis model.     

Mitigating the harmful effects of technostress: inducing chaos theory in an experimental setting

ABSTRACT

This research investigates the role of users’ proactive personality when they mitigate the adverse impacts of ICT's (information and communication technologies’) technostress in an experimental setting. Further, this study examines genuinely two types of individuals’ proactive personality, i.e. confront and transform. Both types can handle ICT's technostress creators by different attitudes and behaviours. This article contributes to a novelty by inducing chaos theory. This inducement laid in the experimental setting that the users had been in a chaotic situation. Results of this research show that users’ proactive personality mitigates the negative impact of ICT's technostress on their performance and satisfaction. This study found that the user's proactive personality, rested in a chaotic situation, does mitigate greatly. This research finds that users’ performance and satisfaction are higher to the proactive personality verging to the transform than that of confront. It implies that information system managers should consider the ICT user's characteristics. Besides, it means that ICT's developer should make users do their innovativeness.